LAMMPS (28 Mar 2023 - Development)
  using 1 OpenMP thread(s) per MPI task
# Kob and Andersen model Phys. Rev. E 51, 4626 (1995)

units           lj
atom_style      atomic

pair_style      lj/cut 2.5
pair_modify     shift yes

read_data       data.widom.lj
Reading data file ...
  orthogonal box = (0 0 0) to (9.4 9.4 9.4)
  1 by 2 by 2 MPI processor grid
  reading atoms ...
  1000 atoms
  reading velocities ...
  1000 velocities
  read_data CPU = 0.009 seconds

pair_coeff      1 1 1.0 1.0 2.5
pair_coeff      1 2 1.5 0.8 2.0
pair_coeff      2 2 0.5 0.88 2.2

neighbor        0.3 bin
neigh_modify    delay 0 every 5 check yes

fix             mywidom all widom 10 100000 2 29494 0.75

fix             1 all langevin 0.75 0.75 0.1 48279 zero yes
fix             2 all nve

timestep        0.002

thermo_style    custom step temp pe etotal press vol density f_mywidom[1] f_mywidom[2] f_mywidom[3]
thermo          10

run             100
Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update: every = 5 steps, delay = 0 steps, check = yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 2.8
  ghost atom cutoff = 2.8
  binsize = 1.4, bins = 7 7 7
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair lj/cut, perpetual
      attributes: half, newton on
      pair build: half/bin/atomonly/newton
      stencil: half/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.13 | 3.13 | 3.131 Mbytes
   Step          Temp          PotEng         TotEng         Press          Volume        Density      f_mywidom[1]   f_mywidom[2]   f_mywidom[3] 
         0   0.75021245    -6.4204308     -5.2962374      7.2962696      830.584        1.2039721      0              0              830.584      
        10   0.74279259    -6.4332442     -5.3201696      7.2071344      830.584        1.2039721     -3.4462258      98.984938      830.584      
        20   0.73016272    -6.4222911     -5.3281423      7.2714238      830.584        1.2039721     -4.4887329      397.41346      830.584      
        30   0.74416342    -6.429139      -5.3140101      7.2713375      830.584        1.2039721     -4.3313574      322.19056      830.584      
        40   0.73295457    -6.4370942     -5.3387618      7.227091       830.584        1.2039721     -4.7419281      557.00309      830.584      
        50   0.76914235    -6.4473959     -5.2948361      7.2179148      830.584        1.2039721     -3.1794069      69.352982      830.584      
        60   0.74099083    -6.4433012     -5.3329265      7.204973       830.584        1.2039721     -3.5231065      109.66994      830.584      
        70   0.74514671    -6.4288463     -5.312244       7.2771269      830.584        1.2039721     -1.0154832      3.8727995      830.584      
        80   0.72787097    -6.4457574     -5.3550427      7.1130709      830.584        1.2039721     -3.6691709      133.2501       830.584      
        90   0.78452846    -6.5034376     -5.3278217      6.8238659      830.584        1.2039721     -2.0798339      16.008373      830.584      
       100   0.77188499    -6.487313      -5.3306433      6.9133194      830.584        1.2039721     -2.066579       15.727938      830.584      
Loop time of 1.59209 on 4 procs for 100 steps with 1000 atoms

Performance: 10853.637 tau/day, 62.810 timesteps/s, 62.810 katom-step/s
96.4% CPU use with 4 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.014713   | 0.015481   | 0.016154   |   0.4 |  0.97
Neigh   | 0.0045952  | 0.0047537  | 0.0048917  |   0.2 |  0.30
Comm    | 0.026382   | 0.086811   | 0.14145    |  13.9 |  5.45
Output  | 0.00022704 | 0.0002596  | 0.00035704 |   0.0 |  0.02
Modify  | 1.4299     | 1.4845     | 1.5447     |   3.4 | 93.24
Other   |            | 0.0003365  |            |       |  0.02

Nlocal:            250 ave         256 max         242 min
Histogram: 1 0 0 0 1 0 0 0 1 1
Nghost:           1666 ave        1670 max        1659 min
Histogram: 1 0 0 0 0 0 1 0 0 2
Neighs:          11538 ave       11832 max       11091 min
Histogram: 1 0 0 0 0 0 1 1 0 1

Total # of neighbors = 46152
Ave neighs/atom = 46.152
Neighbor list builds = 10
Dangerous builds = 0
Total wall time: 0:00:01
